Compound Detail
CHEMBL4641938
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CCc1cccc(C)c1NC(=O)CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
Basic Information
| ChEMBL ID | CHEMBL4641938 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BQEZKZWQQNTWBH-YPAAYVHUSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
406.6
MW (Da)
4.82
ALogP
3
HBA
2
HBD
52.6
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 7.83 | 7.83 | 14.9 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 6.7 | 6.7 | 198.0 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 6.5 | 6.5 | 320.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 14.9 | nM | 7.83 | Displacement of [3H]-DAMGO from MOR in rat brain membranes incubated for 45 mins... | 32435370 |
| Delta-type opioid receptor | Ki | = | 198.0 | nM | 6.7 | Displacement of [3H]DPDPE from DOR in rat brain membranes incubated for 45 mins ... | 32435370 |
| Kappa-type opioid receptor | Ki | = | 320.0 | nM | 6.5 | Displacement of [3H]-U69,593 from KOR in guinea pig brain membranes incubated fo... | 32435370 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32435370 | 10.1021/acsmedchemlett.9b00549 | Mu-type opioid receptor | 4 |
| 32435370 | 10.1021/acsmedchemlett.9b00549 | Delta-type opioid receptor | 1 |
| 32435370 | 10.1021/acsmedchemlett.9b00549 | Kappa-type opioid receptor | 1 |
| 32435370 | 10.1021/acsmedchemlett.9b00549 | Mus musculus | 1 |
| 32435370 | 10.1021/acsmedchemlett.9b00549 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine